N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C18H32IN7O — CID 109434722

IUPACN'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H31N7O.HI/c1-5-19-18(20-10-14(2)23(4)15-6-7-15)24-8-9-25(17(26)13-24)16-11-21-22(3)12-16;/h11-12,14-15H,5-10,13H2,1-4H3,(H,19,20);1H
InChIKeyWBYOHGVCOBQSSJ-UHFFFAOYSA-N
MW489.41 g/mol
LogP1.13
Rot. Bonds6

About N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434722) has the molecular formula C18H32IN7O and a molecular weight of 489.41 g/mol. Its IUPAC name is N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109434722
Molecular FormulaC18H32IN7O
Molecular Weight489.41 g/mol
Exact Mass489.17
IUPAC NameN'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H31N7O.HI/c1-5-19-18(20-10-14(2)23(4)15-6-7-15)24-8-9-25(17(26)13-24)16-11-21-22(3)12-16;/h11-12,14-15H,5-10,13H2,1-4H3,(H,19,20);1H
InChIKeyWBYOHGVCOBQSSJ-UHFFFAOYSA-N
XLogP1.13
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435810
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435707
N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435134
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435741
N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435138
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 109434107
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434722) is N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N(C)C1CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WBYOHGVCOBQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O.HI/c1-5-19-18(20-10-14(2)23(4)15-6-7-15)24-8-9-25(17(26)13-24)16-11-21-22(3)12-16;/h11-12,14-15H,5-10,13H2,1-4H3,(H,19,20);1H.
What are the key properties of N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).